N-tert-butyl-1-cyclohexyl-5-[4-(2-methoxyethyl)piperazine-1-carbonyl]-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 676422
• 分子式: C24H38N4O4
• 平均质量: 446.58292
• 单一同位素质量: 446.28930572
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NC(C)(C)C)C(=O)N1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCN(CC1)C(=O)c1cn(cc(c1=O)C(=O)NC(C)(C)C)C1CCCCC1
• InChI: InChI=1S/C24H38N4O4/c1-24(2,3)25-22(30)19-16-28(18-8-6-5-7-9-18)17-20(21(19)29)23(31)27-12-10-26(11-13-27)14-15-32-4/h16-18H,5-15H2,1-4H3,(H,25,30)
• InChIKey: AWSKMYNCSPRZHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-tert-butyl-1-cyclohexyl-5-[4-(2-methoxyethyl)piperazine-1-carbonyl]-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-tert-butyl-1-cyclohexyl-5-[4-(2-methoxyethyl)piperazine-1-carbonyl]-4-oxopyridine-3-carboxamide
• 别名: N-(tert-butyl)-1-cyclohexyl-5-{[4-(2-methoxyethyl)-1-piperazinyl]carbonyl}-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.204287
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7309999
• LogD (pH = 7.4): 1.5128409
• Log P: 1.541803
• 摩尔折射率: 125.3076 cm^3
• 极化性: 48.125183 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.07
• LOG S: -3.85
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 6